7-[(2S)-3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C24H26N4O4S MolecularWeight: 466.55264

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2SCC4=CC=CC=C4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC=C(C=C1)OC[C@H](CN2C3=C(N=C2SCC4=CC=CC=C4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C24H26N4O4S/c1-3-16-9-11-19(12-10-16)32-14-18(29)13-28-20-21(27(2)23(31)26-22(20)30)25-24(28)33-15-17-7-5-4-6-8-17/h4-12,18,29H,3,13-15H2,1-2H3,(H,26,30,31)/t18-/m0/s1